CAS RN: 468-44-0
Gibberellin A4
Product Availability
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8 package records5 with current stock2 grade groups
- Product code: starshine_CAS468-44-0
- Purity/Analytical Methods: >99.0%
468-44-0 / (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Basic Information
CAS
468-44-0
Multi CAS
Yes
Molecular Formula
C19H24O5
Molecular Weight
332.400000
Exact Mass
332.162374
InChI
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
InChIKey
RSQSQJNRHICNNH-NFMPGMCNSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
83.81
TPSA
83.83
LogP / Solubility
WLOGP
2.14
MLOGP
1.9
XLogP3
1.7
Consensus LogP
1.91
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
10
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